[Pw_forum] About the difference between the energy obtained from geometry optimization and single energy calculation.

[Hongsheng Zhao]

Dear PWSCF users,

The geometry optimization can give the minimal energy of our system. What's the difference between the energy obtained from geometry optimization and the single energy calculation?

Best regards.
-- 
Hongsheng Zhao <zhaohscas at yahoo.com.cn> 
School of Physics and Electrical Information Science, 
Ningxia University, Yinchuan 750021, China
GnuPG DSA: 0xD108493
2010-12-24

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